(3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol

C32H62O4Si — CID 10482385

IUPAC(3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C(C)O)O2
InChIInChI=1S/C32H62O4Si/c1-11-23(5)15-17-29-24(6)19-21-32(34-29)22-20-26(8)31(35-32)25(7)16-18-30(27(9)28(10)33)36-37(12-2,13-3)14-4/h11,23-31,33H,1,12-22H2,2-10H3/t23-,24-,25-,26+,27-,28?,29+,30+,31+,32-/m1/s1
InChIKeyQMILUTPRMPQTKL-VWXVVNTPSA-N
MW538.93 g/mol
LogP8.74
Rot. Bonds15

About (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol

(3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol (PubChem CID 10482385) has the molecular formula C32H62O4Si and a molecular weight of 538.93 g/mol. Its IUPAC name is (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol.

Molecular Properties

Compound Name(3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol
PubChem CID10482385
Molecular FormulaC32H62O4Si
Molecular Weight538.93 g/mol
Exact Mass538.44
IUPAC Name(3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol
SMILESC=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C(C)O)O2
InChIInChI=1S/C32H62O4Si/c1-11-23(5)15-17-29-24(6)19-21-32(34-29)22-20-26(8)31(35-32)25(7)16-18-30(27(9)28(10)33)36-37(12-2,13-3)14-4/h11,23-31,33H,1,12-22H2,2-10H3/t23-,24-,25-,26+,27-,28?,29+,30+,31+,32-/m1/s1
InChIKeyQMILUTPRMPQTKL-VWXVVNTPSA-N
XLogP8.74
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.93
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol with MolForge

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Related Compounds

(2R,3S,4R,5R,6S)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-ol
CID 11123792
tert-butyl-[[(3S,4R,5S,6S,8R,9R,10R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5,9-trimethyl-2-methylidene-8-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-yl]oxy]-dimethylsilane
CID 11156528
(2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol
CID 11210991
(2S)-1-[(4S,6R)-2,2-dimethyl-6-[4-tri(propan-2-yl)silyloxybutyl]-1,3-dioxan-4-yl]pent-4-en-2-ol
CID 11281810
(2R,3S,6R,8R,10S)-8-[(2E,4S,5S,6E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-7-tributylstannylhepta-2,6-dienyl]-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 134834232
(2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
CID 134844232
(4S,5S)-5-[(3R)-3-[(2S,3S,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-2,2,4-trimethyl-3-methylideneoxasilolane
CID 134846315
tert-butyl-[2-[(4S,6S)-2,2-dimethyl-6-[[(2R,3S,6S)-3-methyl-6-prop-2-enyloxan-2-yl]methyl]-1,3-dioxan-4-yl]ethoxy]-dimethylsilane
CID 134850568
tert-butyl-[(2S)-1-[(4R)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methyl-1,5,7-trioxaspiro[5.5]undecan-4-yl]hept-6-en-2-yl]oxy-dimethylsilane
CID 134940115
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(2R,3S,4R,5R,6R)-2-[(2S,3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methylpentan-2-yl]-4-(methoxymethoxy)-3-methyl-1,7-dioxaspiro[5.5]undec-8-en-5-ol
CID 135054268
(2S,4S,6S)-2-[(2S)-4-[bis(trimethylsilyl)methyl]-2-triethylsilyloxypent-4-enyl]-6-[(2S)-4-hydroxy-2-tri(propan-2-yl)silyloxybutyl]-2-methoxy-3,3-dimethyloxan-4-ol
CID 138968937

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol?
The IUPAC name of (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol (CID 10482385) is (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol.
What is the SMILES notation for (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol?
The canonical SMILES for (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol is C=C[C@@H](C)CC[C@@H]1O[C@@]2(CC[C@H]1C)CC[C@H](C)[C@H]([C@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C(C)O)O2.
What is the InChIKey of (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol?
The InChIKey is QMILUTPRMPQTKL-VWXVVNTPSA-N. The full InChI is InChI=1S/C32H62O4Si/c1-11-23(5)15-17-29-24(6)19-21-32(34-29)22-20-26(8)31(35-32)25(7)16-18-30(27(9)28(10)33)36-37(12-2,13-3)14-4/h11,23-31,33H,1,12-22H2,2-10H3/t23-,24-,25-,26+,27-,28?,29+,30+,31+,32-/m1/s1.
What are the key properties of (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol?
(3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol has a molecular weight of 538.93 g/mol, XLogP of 8.74, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7R)-7-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methyl-4-triethylsilyloxyoctan-2-ol is sourced from PubChem (CID 10482385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).