(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one

C45H86O6Si2 — CID 10485380

IUPAC(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one
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(=O)/C=C/[C@H](OC)[C@H](O[Si](CC)(CC)CC)C(C)C)O2
InChIInChI=1S/C45H86O6Si2/c1-16-34(10)23-26-40-35(11)29-31-45(48-40)32-30-37(13)44(49-45)36(12)24-27-41(50-52(17-2,18-3)19-4)38(14)39(46)25-28-42(47-15)43(33(8)9)51-53(20-5,21-6)22-7/h16,25,28,33-38,40-44H,1,17-24,26-27,29-32H2,2-15H3/b28-25+/t34-,35-,36-,37+,38-,40+,41+,42+,43-,44+,45-/m1/s1
InChIKeyNVZQKPCJDVDVLX-ZCOKFHEISA-N
MW779.35 g/mol
LogP12.54
Rot. Bonds25

About (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one

(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one (PubChem CID 10485380) has the molecular formula C45H86O6Si2 and a molecular weight of 779.35 g/mol. Its IUPAC name is (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one.

Molecular Properties

Compound Name(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one
PubChem CID10485380
Molecular FormulaC45H86O6Si2
Molecular Weight779.35 g/mol
Exact Mass778.60
IUPAC Name(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one
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(=O)/C=C/[C@H](OC)[C@H](O[Si](CC)(CC)CC)C(C)C)O2
InChIInChI=1S/C45H86O6Si2/c1-16-34(10)23-26-40-35(11)29-31-45(48-40)32-30-37(13)44(49-45)36(12)24-27-41(50-52(17-2,18-3)19-4)38(14)39(46)25-28-42(47-15)43(33(8)9)51-53(20-5,21-6)22-7/h16,25,28,33-38,40-44H,1,17-24,26-27,29-32H2,2-15H3/b28-25+/t34-,35-,36-,37+,38-,40+,41+,42+,43-,44+,45-/m1/s1
InChIKeyNVZQKPCJDVDVLX-ZCOKFHEISA-N
XLogP12.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.35
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one?
The IUPAC name of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one (CID 10485380) is (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one.
What is the SMILES notation for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one?
The canonical SMILES for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one 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(=O)/C=C/[C@H](OC)[C@H](O[Si](CC)(CC)CC)C(C)C)O2.
What is the InChIKey of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one?
The InChIKey is NVZQKPCJDVDVLX-ZCOKFHEISA-N. The full InChI is InChI=1S/C45H86O6Si2/c1-16-34(10)23-26-40-35(11)29-31-45(48-40)32-30-37(13)44(49-45)36(12)24-27-41(50-52(17-2,18-3)19-4)38(14)39(46)25-28-42(47-15)43(33(8)9)51-53(20-5,21-6)22-7/h16,25,28,33-38,40-44H,1,17-24,26-27,29-32H2,2-15H3/b28-25+/t34-,35-,36-,37+,38-,40+,41+,42+,43-,44+,45-/m1/s1.
What are the key properties of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one?
(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one has a molecular weight of 779.35 g/mol, XLogP of 12.54, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methoxy-2,8-dimethyl-3,9-bis(triethylsilyloxy)tridec-5-en-7-one is sourced from PubChem (CID 10485380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).