3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal

C34H58O7Si — CID 16732842

IUPAC3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal
SMILESCOCO[C@H]1C=C(C)C[C@@H]2[C@@H]1C[C@@H](OCOC)[C@@H]1C(CCO[Si](C(C)C)(C(C)C)C(C)C)=C(CCC=O)C(=O)C[C@@]21C
InChIInChI=1S/C34H58O7Si/c1-22(2)42(23(3)4,24(5)6)41-15-13-27-26(12-11-14-35)30(36)19-34(8)29-16-25(7)17-31(39-20-37-9)28(29)18-32(33(27)34)40-21-38-10/h14,17,22-24,28-29,31-33H,11-13,15-16,18-21H2,1-10H3/t28-,29+,31-,32+,33-,34-/m0/s1
InChIKeyRSFPFSSRYGNEPE-XOFKTFCOSA-N
MW606.92 g/mol
LogP7.40
Rot. Bonds16

About 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal

3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal (PubChem CID 16732842) has the molecular formula C34H58O7Si and a molecular weight of 606.92 g/mol. Its IUPAC name is 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal.

Molecular Properties

Compound Name3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal
PubChem CID16732842
Molecular FormulaC34H58O7Si
Molecular Weight606.92 g/mol
Exact Mass606.40
IUPAC Name3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal
SMILESCOCO[C@H]1C=C(C)C[C@@H]2[C@@H]1C[C@@H](OCOC)[C@@H]1C(CCO[Si](C(C)C)(C(C)C)C(C)C)=C(CCC=O)C(=O)C[C@@]21C
InChIInChI=1S/C34H58O7Si/c1-22(2)42(23(3)4,24(5)6)41-15-13-27-26(12-11-14-35)30(36)19-34(8)29-16-25(7)17-31(39-20-37-9)28(29)18-32(33(27)34)40-21-38-10/h14,17,22-24,28-29,31-33H,11-13,15-16,18-21H2,1-10H3/t28-,29+,31-,32+,33-,34-/m0/s1
InChIKeyRSFPFSSRYGNEPE-XOFKTFCOSA-N
XLogP7.40
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.92
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal with MolForge

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Related Compounds

(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 10917366
(4aS,4bR,8R,8aS,10R,10aS)-2-(3-hydroxypropyl)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-3-one
CID 16732035
(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
(4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one
CID 102224771

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal?
The IUPAC name of 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal (CID 16732842) is 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal.
What is the SMILES notation for 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal?
The canonical SMILES for 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal is COCO[C@H]1C=C(C)C[C@@H]2[C@@H]1C[C@@H](OCOC)[C@@H]1C(CCO[Si](C(C)C)(C(C)C)C(C)C)=C(CCC=O)C(=O)C[C@@]21C.
What is the InChIKey of 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal?
The InChIKey is RSFPFSSRYGNEPE-XOFKTFCOSA-N. The full InChI is InChI=1S/C34H58O7Si/c1-22(2)42(23(3)4,24(5)6)41-15-13-27-26(12-11-14-35)30(36)19-34(8)29-16-25(7)17-31(39-20-37-9)28(29)18-32(33(27)34)40-21-38-10/h14,17,22-24,28-29,31-33H,11-13,15-16,18-21H2,1-10H3/t28-,29+,31-,32+,33-,34-/m0/s1.
What are the key properties of 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal?
3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal has a molecular weight of 606.92 g/mol, XLogP of 7.40, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal is sourced from PubChem (CID 16732842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).