(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol

C29H51IO6 — CID 25185357

IUPAC(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
SMILESC/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)/C=C\I)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C29H51IO6/c1-10-16(2)13-18(4)26(33)22(8)28-20(6)23(34-9)15-29(36-28)24(31)14-19(5)27(35-29)21(7)25(32)17(3)11-12-30/h10-12,17-28,31-33H,13-15H2,1-9H3/b12-11-,16-10+/t17-,18-,19-,20+,21-,22+,23+,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyQDVSSUUUCUHGAY-YXAHBJGISA-N
MW622.63 g/mol
LogP5.48
Rot. Bonds10

About (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol

(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol (PubChem CID 25185357) has the molecular formula C29H51IO6 and a molecular weight of 622.63 g/mol. Its IUPAC name is (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol.

Molecular Properties

Compound Name(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
PubChem CID25185357
Molecular FormulaC29H51IO6
Molecular Weight622.63 g/mol
Exact Mass622.27
IUPAC Name(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
SMILESC/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)/C=C\I)[C@@H](C)C[C@@H]2O
InChIInChI=1S/C29H51IO6/c1-10-16(2)13-18(4)26(33)22(8)28-20(6)23(34-9)15-29(36-28)24(31)14-19(5)27(35-29)21(7)25(32)17(3)11-12-30/h10-12,17-28,31-33H,13-15H2,1-9H3/b12-11-,16-10+/t17-,18-,19-,20+,21-,22+,23+,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyQDVSSUUUCUHGAY-YXAHBJGISA-N
XLogP5.48
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol?
The IUPAC name of (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol (CID 25185357) is (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol.
What is the SMILES notation for (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol?
The canonical SMILES for (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol is C/C=C(\C)C[C@H](C)[C@H](O)[C@@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@H]1C)O[C@H]([C@@H](C)[C@@H](O)[C@@H](C)/C=C\I)[C@@H](C)C[C@@H]2O.
What is the InChIKey of (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol?
The InChIKey is QDVSSUUUCUHGAY-YXAHBJGISA-N. The full InChI is InChI=1S/C29H51IO6/c1-10-16(2)13-18(4)26(33)22(8)28-20(6)23(34-9)15-29(36-28)24(31)14-19(5)27(35-29)21(7)25(32)17(3)11-12-30/h10-12,17-28,31-33H,13-15H2,1-9H3/b12-11-,16-10+/t17-,18-,19-,20+,21-,22+,23+,24-,25-,26-,27-,28-,29+/m0/s1.
What are the key properties of (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol?
(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol has a molecular weight of 622.63 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(Z,2S,3S,4S)-3-hydroxy-6-iodo-4-methylhex-5-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol is sourced from PubChem (CID 25185357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).