(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

C29H50O5Si — CID 57396750

IUPAC(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
SMILESC=C1CC[C@@H]2[C@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C29H50O5Si/c1-18(2)35(19(3)4,20(5)6)34-17-29(9)25-13-10-21(7)23(28(25,8)15-14-26(29)31)12-11-22-24(30)16-33-27(22)32/h11,18-20,23-26,30-31H,7,10,12-17H2,1-6,8-9H3/b22-11+/t23-,24-,25+,26-,28+,29+/m1/s1
InChIKeyABCZDKUNHRLIFC-GYQDSREESA-N
MW506.80 g/mol
LogP6.16
Rot. Bonds8

About (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one (PubChem CID 57396750) has the molecular formula C29H50O5Si and a molecular weight of 506.80 g/mol. Its IUPAC name is (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one.

Molecular Properties

Compound Name(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
PubChem CID57396750
Molecular FormulaC29H50O5Si
Molecular Weight506.80 g/mol
Exact Mass506.34
IUPAC Name(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
SMILESC=C1CC[C@@H]2[C@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C29H50O5Si/c1-18(2)35(19(3)4,20(5)6)34-17-29(9)25-13-10-21(7)23(28(25,8)15-14-26(29)31)12-11-22-24(30)16-33-27(22)32/h11,18-20,23-26,30-31H,7,10,12-17H2,1-6,8-9H3/b22-11+/t23-,24-,25+,26-,28+,29+/m1/s1
InChIKeyABCZDKUNHRLIFC-GYQDSREESA-N
XLogP6.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one?
The IUPAC name of (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one (CID 57396750) is (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one.
What is the SMILES notation for (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one?
The canonical SMILES for (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one is C=C1CC[C@@H]2[C@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O.
What is the InChIKey of (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one?
The InChIKey is ABCZDKUNHRLIFC-GYQDSREESA-N. The full InChI is InChI=1S/C29H50O5Si/c1-18(2)35(19(3)4,20(5)6)34-17-29(9)25-13-10-21(7)23(28(25,8)15-14-26(29)31)12-11-22-24(30)16-33-27(22)32/h11,18-20,23-26,30-31H,7,10,12-17H2,1-6,8-9H3/b22-11+/t23-,24-,25+,26-,28+,29+/m1/s1.
What are the key properties of (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one?
(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one has a molecular weight of 506.80 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[tri(propan-2-yl)silyloxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one is sourced from PubChem (CID 57396750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).