(4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione

C30H52O6Si — CID 10578289

IUPAC(4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione
SMILESCOCO[C@H]1C(=O)[C@H]2[C@@](CO[Si](C(C)C)(C(C)C)C(C)C)(CC[C@H]3C(C)=CC(=O)[C@@H](OC)[C@@]32C)C[C@H]1C
InChIInChI=1S/C30H52O6Si/c1-18(2)37(19(3)4,20(5)6)36-16-30-13-12-23-21(7)14-24(31)28(34-11)29(23,9)27(30)25(32)26(22(8)15-30)35-17-33-10/h14,18-20,22-23,26-28H,12-13,15-17H2,1-11H3/t22-,23+,26-,27-,28-,29+,30+/m1/s1
InChIKeyQWJXCCXICDWGHB-DCXXVKSPSA-N
MW536.83 g/mol
LogP6.34
Rot. Bonds10

About (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione

(4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione (PubChem CID 10578289) has the molecular formula C30H52O6Si and a molecular weight of 536.83 g/mol. Its IUPAC name is (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione.

Molecular Properties

Compound Name(4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione
PubChem CID10578289
Molecular FormulaC30H52O6Si
Molecular Weight536.83 g/mol
Exact Mass536.35
IUPAC Name(4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione
SMILESCOCO[C@H]1C(=O)[C@H]2[C@@](CO[Si](C(C)C)(C(C)C)C(C)C)(CC[C@H]3C(C)=CC(=O)[C@@H](OC)[C@@]32C)C[C@H]1C
InChIInChI=1S/C30H52O6Si/c1-18(2)37(19(3)4,20(5)6)36-16-30-13-12-23-21(7)14-24(31)28(34-11)29(23,9)27(30)25(32)26(22(8)15-30)35-17-33-10/h14,18-20,22-23,26-28H,12-13,15-17H2,1-11H3/t22-,23+,26-,27-,28-,29+,30+/m1/s1
InChIKeyQWJXCCXICDWGHB-DCXXVKSPSA-N
XLogP6.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.83
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione?
The IUPAC name of (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione (CID 10578289) is (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione.
What is the SMILES notation for (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione?
The canonical SMILES for (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione is COCO[C@H]1C(=O)[C@H]2[C@@](CO[Si](C(C)C)(C(C)C)C(C)C)(CC[C@H]3C(C)=CC(=O)[C@@H](OC)[C@@]32C)C[C@H]1C.
What is the InChIKey of (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione?
The InChIKey is QWJXCCXICDWGHB-DCXXVKSPSA-N. The full InChI is InChI=1S/C30H52O6Si/c1-18(2)37(19(3)4,20(5)6)36-16-30-13-12-23-21(7)14-24(31)28(34-11)29(23,9)27(30)25(32)26(22(8)15-30)35-17-33-10/h14,18-20,22-23,26-28H,12-13,15-17H2,1-11H3/t22-,23+,26-,27-,28-,29+,30+/m1/s1.
What are the key properties of (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione?
(4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione has a molecular weight of 536.83 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,4bS,6R,7R,8aR,10aS)-4-methoxy-6-(methoxymethoxy)-1,4a,7-trimethyl-8a-[tri(propan-2-yl)silyloxymethyl]-4,4b,6,7,8,9,10,10a-octahydrophenanthrene-3,5-dione is sourced from PubChem (CID 10578289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).